3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

C12H16O4 — CID 75231461

IUPAC3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(=CCC12C=C(CO)CC1OC2=O)CO
InChIInChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3
InChIKeyVGNVWIDTLMLHBU-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.55
Rot. Bonds4

About 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one

3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 75231461) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
PubChem CID75231461
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
SMILESCC(=CCC12C=C(CO)CC1OC2=O)CO
InChIInChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3
InChIKeyVGNVWIDTLMLHBU-UHFFFAOYSA-N
XLogP0.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ostalactone B
CID 46898596
Ostalactone A
CID 46898597
Vibralactone
CID 16095274
Vibralactone acetate
CID 102473703
Vibralactone E
CID 45102017
Vibralactone F
CID 45102018
3-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 25263057
Vibralactone H
CID 72708615
(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
CID 137348010
[(1R,5S)-1-(3-methylbut-2-enyl)-7-oxo-6-oxabicyclo[3.2.0]hept-2-en-3-yl]methyl (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylate
CID 177545942
(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 102149127
2-(Hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 9837179

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one (CID 75231461) is 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is CC(=CCC12C=C(CO)CC1OC2=O)CO.
What is the InChIKey of 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is VGNVWIDTLMLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one?
3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 224.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-(4-hydroxy-3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 75231461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).